NPASS drugs

Drug Information

Drug ID:	NPD2473
Drug Name:
Molecular Formula:	C17H19N3O3S
Canonical SMILES:	CN(c1cccc2c1cccc2S(=O)(=O)Nc1onc(c1C)C)C
Standard InCHI:	InChI=1S/C17H19N3O3S/c1-11-12(2)18-23-17(11)19-24(21,22)16-10-6-7-13-14(16)8-5-9-15(13)20(3)4/h5-10,19H,1-4H3
Standard InCHIKey:	MJRGSRRZKSJHOE-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2473

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	425
0.1-0.2	3691
0.2-0.3	9273
0.3-0.4	12740
0.4-0.5	2916
0.5-0.6	1829
0.6-0.7	16
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6244	NPC133003
Remote Similarity	0.6135	NPC135601
Remote Similarity	0.6135	NPC141612
Remote Similarity	0.6135	NPC17273
Remote Similarity	0.6103	NPC316910
Remote Similarity	0.61	NPC471943
Remote Similarity	0.6071	NPC322064
Remote Similarity	0.6068	NPC470205
Remote Similarity	0.6065	NPC471944
Remote Similarity	0.6064	NPC277157
Remote Similarity	0.6056	NPC328590
Remote Similarity	0.6053	NPC220851
Remote Similarity	0.6039	NPC21429
Remote Similarity	0.6011	NPC238499
Remote Similarity	0.601	NPC242116
Remote Similarity	0.601	NPC282103
Remote Similarity	0.5991	NPC66777
Remote Similarity	0.5991	NPC471762
Remote Similarity	0.599	NPC474791
Remote Similarity	0.5972	NPC324091
Remote Similarity	0.5971	NPC88110
Remote Similarity	0.5965	NPC323969
Remote Similarity	0.5951	NPC14325
Remote Similarity	0.5951	NPC28848
Remote Similarity	0.5949	NPC281094
Remote Similarity	0.5947	NPC136002
Remote Similarity	0.5946	NPC300299
Remote Similarity	0.5939	NPC469897
Remote Similarity	0.5931	NPC293216
Remote Similarity	0.5928	NPC243850
Remote Similarity	0.5924	NPC473666
Remote Similarity	0.592	NPC114637
Remote Similarity	0.5913	NPC243058
Remote Similarity	0.5907	NPC472193
Remote Similarity	0.5902	NPC151635
Remote Similarity	0.59	NPC8104
Remote Similarity	0.5897	NPC117032
Remote Similarity	0.5893	NPC9894
Remote Similarity	0.589	NPC295898
Remote Similarity	0.5888	NPC51054
Remote Similarity	0.5885	NPC470440
Remote Similarity	0.5885	NPC477003
Remote Similarity	0.5882	NPC252572
Remote Similarity	0.588	NPC257851
Remote Similarity	0.588	NPC157931
Remote Similarity	0.5874	NPC284775
Remote Similarity	0.5873	NPC471574
Remote Similarity	0.5869	NPC476460
Remote Similarity	0.5862	NPC65080
Remote Similarity	0.5862	NPC32534
Remote Similarity	0.5859	NPC477887
Remote Similarity	0.5853	NPC474916
Remote Similarity	0.5848	NPC85273
Remote Similarity	0.5841	NPC272458
Remote Similarity	0.5829	NPC6436
Remote Similarity	0.5829	NPC90415
Remote Similarity	0.5825	NPC471743
Remote Similarity	0.5821	NPC478184
Remote Similarity	0.5816	NPC184225
Remote Similarity	0.5813	NPC44161
Remote Similarity	0.581	NPC203635
Remote Similarity	0.581	NPC470003
Remote Similarity	0.5808	NPC184476
Remote Similarity	0.5806	NPC153042
Remote Similarity	0.5806	NPC78767
Remote Similarity	0.5806	NPC473814
Remote Similarity	0.5802	NPC206186
Remote Similarity	0.5795	NPC144691
Remote Similarity	0.5794	NPC138370
Remote Similarity	0.5792	NPC115232
Remote Similarity	0.5792	NPC134848
Remote Similarity	0.5789	NPC470677
Remote Similarity	0.5789	NPC274982
Remote Similarity	0.5787	NPC295021
Remote Similarity	0.5787	NPC93390
Remote Similarity	0.5784	NPC288430
Remote Similarity	0.5779	NPC299594
Remote Similarity	0.5778	NPC303951
Remote Similarity	0.5777	NPC469529
Remote Similarity	0.5775	NPC246700
Remote Similarity	0.5775	NPC221873
Remote Similarity	0.5775	NPC128751
Remote Similarity	0.5774	NPC477549
Remote Similarity	0.5773	NPC478186
Remote Similarity	0.5771	NPC207866
Remote Similarity	0.5771	NPC214106
Remote Similarity	0.5765	NPC33421
Remote Similarity	0.5764	NPC293151
Remote Similarity	0.5764	NPC27041
Remote Similarity	0.5762	NPC117027
Remote Similarity	0.576	NPC79356
Remote Similarity	0.576	NPC102592
Remote Similarity	0.5755	NPC311858
Remote Similarity	0.5753	NPC192674
Remote Similarity	0.5752	NPC23294
Remote Similarity	0.5751	NPC242556
Remote Similarity	0.575	NPC470022
Remote Similarity	0.5749	NPC475607
Remote Similarity	0.5748	NPC469497
Remote Similarity	0.5748	NPC106833
Remote Similarity	0.5744	NPC237649
Remote Similarity	0.5744	NPC300596
Remote Similarity	0.5743	NPC478182
Remote Similarity	0.5743	NPC476118
Remote Similarity	0.5738	NPC476950
Remote Similarity	0.5737	NPC207554
Remote Similarity	0.5735	NPC190007
Remote Similarity	0.5729	NPC469537
Remote Similarity	0.5729	NPC478040
Remote Similarity	0.5728	NPC161861
Remote Similarity	0.5728	NPC474409
Remote Similarity	0.5728	NPC278434
Remote Similarity	0.5728	NPC471294
Remote Similarity	0.5727	NPC110182
Remote Similarity	0.5722	NPC162417
Remote Similarity	0.5722	NPC316104
Remote Similarity	0.5721	NPC219848
Remote Similarity	0.5721	NPC474081
Remote Similarity	0.5721	NPC27904
Remote Similarity	0.5721	NPC330009
Remote Similarity	0.5714	NPC269270
Remote Similarity	0.5714	NPC37548
Remote Similarity	0.5714	NPC471130
Remote Similarity	0.5714	NPC198401
Remote Similarity	0.5714	NPC183777
Remote Similarity	0.5714	NPC249583
Remote Similarity	0.5714	NPC4687
Remote Similarity	0.5714	NPC270918
Remote Similarity	0.5714	NPC191415
Remote Similarity	0.5708	NPC94943
Remote Similarity	0.5708	NPC309845
Remote Similarity	0.5708	NPC16352
Remote Similarity	0.5708	NPC471304
Remote Similarity	0.5707	NPC2823
Remote Similarity	0.5707	NPC194411
Remote Similarity	0.5707	NPC91895
Remote Similarity	0.5707	NPC200743
Remote Similarity	0.5707	NPC209389
Remote Similarity	0.5701	NPC183805
Remote Similarity	0.57	NPC475594
Remote Similarity	0.57	NPC26850
Remote Similarity	0.57	NPC76982
Remote Similarity	0.5695	NPC472259
Remote Similarity	0.5694	NPC474041
Remote Similarity	0.5694	NPC176199
Remote Similarity	0.5694	NPC215795
Remote Similarity	0.5694	NPC72980
Remote Similarity	0.5694	NPC472292
Remote Similarity	0.5694	NPC256268
Remote Similarity	0.5693	NPC194881
Remote Similarity	0.5693	NPC88970
Remote Similarity	0.569	NPC14686
Remote Similarity	0.569	NPC141053
Remote Similarity	0.569	NPC276657
Remote Similarity	0.569	NPC225279
Remote Similarity	0.5689	NPC39679
Remote Similarity	0.5688	NPC472293
Remote Similarity	0.5686	NPC470509
Remote Similarity	0.5684	NPC122436
Remote Similarity	0.5681	NPC160381
Remote Similarity	0.5681	NPC94752
Remote Similarity	0.5681	NPC150308
Remote Similarity	0.568	NPC355
Remote Similarity	0.5678	NPC478078
Remote Similarity	0.5678	NPC74575
Remote Similarity	0.5677	NPC59084
Remote Similarity	0.5676	NPC280807
Remote Similarity	0.5676	NPC472245
Remote Similarity	0.5673	NPC224764
Remote Similarity	0.5671	NPC264285
Remote Similarity	0.5671	NPC473041
Remote Similarity	0.567	NPC471191
Remote Similarity	0.5668	NPC472295
Remote Similarity	0.5668	NPC247735
Remote Similarity	0.5668	NPC304203
Remote Similarity	0.5668	NPC269886
Remote Similarity	0.5668	NPC472210
Remote Similarity	0.5668	NPC81802
Remote Similarity	0.5668	NPC45850
Remote Similarity	0.5668	NPC475450
Remote Similarity	0.5667	NPC168486
Remote Similarity	0.5667	NPC222592
Remote Similarity	0.5667	NPC257490
Remote Similarity	0.5667	NPC91179
Remote Similarity	0.5665	NPC271734
Remote Similarity	0.5665	NPC472587
Remote Similarity	0.5665	NPC21174
Remote Similarity	0.5665	NPC280799
Remote Similarity	0.5665	NPC271797
Remote Similarity	0.5665	NPC189116
Remote Similarity	0.5662	NPC167710
Remote Similarity	0.5662	NPC74153
Remote Similarity	0.5658	NPC153980
Remote Similarity	0.5658	NPC6865
Remote Similarity	0.5656	NPC329747
Remote Similarity	0.5654	NPC194740
Remote Similarity	0.5654	NPC130251
Remote Similarity	0.5654	NPC238242
Remote Similarity	0.5652	NPC469928
Remote Similarity	0.565	NPC53144

Drug Structure

NPD2473 OpenBabel08211702172D 25 27 0 0 0 0 0 0 0 0999 V2000 0.2274 -3.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 -3.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 -1.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -1.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 20 1 0 0 0 0 4 20 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 20 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 21 24 2 0 0 0 0 22 24 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003707
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	122272
ChEBI
CAS Number

Drug Properties

Molecular Weight	345.11
ALogP	0.2087
MLogP	2.56
XLogP	3.119
HDA	4
HBD	1
Rotatable Bonds	8
TPSA	83.82
RO5 Violation	0